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IFLAB-ZINC04280403

 MMsINC code: MMs02036258
Type: Neutral
Formula: C22H21N3O3S
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C(=O)N)c1NC(=O)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H21N3O3S/c1-13(26)25-10-9-17-18(12-25)29-22(20(17)21(23)28)24-19(27)11-15-7-4-6-14-5-2-3-8-16(14)15/h2-8H,9-12H2,1H3,(H2,23,28)(H,24,27)

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Potential Energy
Epot(MMFF94)=101.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -5.89564  SlogP: 3.35234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104654  Sterimol/B1: 2.19689  Sterimol/B2: 4.1702  Sterimol/B3: 5.42376
  Sterimol/B4: 9.38555  Sterimol/L: 17.4056 
 
 Surface and Volume Properties
  Accessible surface: 665.809  Positive charged surface: 401.304  Negative charged surface: 257.225  Volume: 373.25
  Hydrophobic surface: 498.219  Hydrophilic surface: 167.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.